Daily Papers

Optical Chemical Structure Recognition (OCSR) is crucial for digitizing chemical knowledge by converting molecular images into machine-readable formats. While recent vision-language models (VLMs) have shown potential in this task, their image-captioning approach often struggles with complex molecular structures and inconsistent annotations. To overcome these challenges, we introduce GTR-Mol-VLM, a novel framework featuring two key innovations: (1) the Graph Traversal as Visual Chain of Thought mechanism that emulates human reasoning by incrementally parsing molecular graphs through sequential atom-bond predictions, and (2) the data-centric principle of Faithfully Recognize What You've Seen, which addresses the mismatch between abbreviated structures in images and their expanded annotations. To support model development, we constructed GTR-CoT-1.3M, a large-scale instruction-tuning dataset with meticulously corrected annotations, and introduced MolRec-Bench, the first benchmark designed for a fine-grained evaluation of graph-parsing accuracy in OCSR. Comprehensive experiments demonstrate that GTR-Mol-VLM achieves superior results compared to specialist models, chemistry-domain VLMs, and commercial general-purpose VLMs. Notably, in scenarios involving molecular images with functional group abbreviations, GTR-Mol-VLM outperforms the second-best baseline by approximately 14 percentage points, both in SMILES-based and graph-based metrics. We hope that this work will drive OCSR technology to more effectively meet real-world needs, thereby advancing the fields of cheminformatics and AI for Science. We will release GTR-CoT at https://github.com/opendatalab/GTR-CoT.

We introduce FAITHSCORE (Faithfulness to Atomic Image Facts Score), a reference-free and fine-grained evaluation metric that measures the faithfulness of the generated free-form answers from large vision-language models (LVLMs). The FAITHSCORE evaluation first identifies sub-sentences containing descriptive statements that need to be verified, then extracts a comprehensive list of atomic facts from these sub-sentences, and finally conducts consistency verification between fine-grained atomic facts and the input image. Meta-evaluation demonstrates that our metric highly correlates with human judgments of faithfulness. We collect two benchmark datasets (i.e. LLaVA-1k and MSCOCO-Cap) for evaluating LVLMs instruction-following hallucinations. We measure hallucinations in state-of-the-art LVLMs with FAITHSCORE on the datasets. Results reveal that current systems are prone to generate hallucinated content unfaithful to the image, which leaves room for future improvements. Further, we find that current LVLMs despite doing well on color and counting, still struggle with long answers, relations, and multiple objects.

To interpret Vision Transformers, post-hoc explanations assign salience scores to input pixels, providing human-understandable heatmaps. However, whether these interpretations reflect true rationales behind the model's output is still underexplored. To address this gap, we study the faithfulness criterion of explanations: the assigned salience scores should represent the influence of the corresponding input pixels on the model's predictions. To evaluate faithfulness, we introduce Salience-guided Faithfulness Coefficient (SaCo), a novel evaluation metric leveraging essential information of salience distribution. Specifically, we conduct pair-wise comparisons among distinct pixel groups and then aggregate the differences in their salience scores, resulting in a coefficient that indicates the explanation's degree of faithfulness. Our explorations reveal that current metrics struggle to differentiate between advanced explanation methods and Random Attribution, thereby failing to capture the faithfulness property. In contrast, our proposed SaCo offers a reliable faithfulness measurement, establishing a robust metric for interpretations. Furthermore, our SaCo demonstrates that the use of gradient and multi-layer aggregation can markedly enhance the faithfulness of attention-based explanation, shedding light on potential paths for advancing Vision Transformer explainability.

Deep neural networks are very successful on many vision tasks, but hard to interpret due to their black box nature. To overcome this, various post-hoc attribution methods have been proposed to identify image regions most influential to the models' decisions. Evaluating such methods is challenging since no ground truth attributions exist. We thus propose three novel evaluation schemes to more reliably measure the faithfulness of those methods, to make comparisons between them more fair, and to make visual inspection more systematic. To address faithfulness, we propose a novel evaluation setting (DiFull) in which we carefully control which parts of the input can influence the output in order to distinguish possible from impossible attributions. To address fairness, we note that different methods are applied at different layers, which skews any comparison, and so evaluate all methods on the same layers (ML-Att) and discuss how this impacts their performance on quantitative metrics. For more systematic visualizations, we propose a scheme (AggAtt) to qualitatively evaluate the methods on complete datasets. We use these evaluation schemes to study strengths and shortcomings of some widely used attribution methods over a wide range of models. Finally, we propose a post-processing smoothing step that significantly improves the performance of some attribution methods, and discuss its applicability.